CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15498 (12500)

Formula C₂₄H₃₀N₈O

MW 446.55

InChIKey SGWLRDAOCLITOM-DHDJHLBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.875

PSA 102.67

MR 131.693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.2162

PM7_Total_Energy_ev -5136.25293

PM7_Electronic_Energy_ev -47787.11872

PM7_Dipole_Debye 6.41825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.987

PM7_LUMO_Energy_ev -1.193

PM7_COSMO_Area_square_ang 474.01

PM7_COSMO_Volue_cubic_ang 555.73

PM7_Electron_Affinity_ev 1.193

PM7_Ionization_Energy_ev 7.987

PM7_Energy_Gap_ev 6.794

PM7_Global_Hardness_ev 3.397

PM7_Global_Softness_ev 0.2943773918163085

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -0.84925

PM7_Electrophilicity_ev 3.1009861642625847

OPENEYE_Name ~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine

SMILES c1cc(c(cc1c2nncn2C)OCC)Nc3ncc4cc(nc(c4n3)NCC(C)(C)C)C

Canonical_SMILES CCOc1cc(ccc1Nc1ncc2c(n1)c(NCC(C)(C)C)nc(c2)C)c1nncn1C

InChI 1/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)/f/h26,29H

InChI_3D 1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)

AuxInfo 1/1/N:17,16,18,19,20,21,23,1,2,3,4,5,22,6,12,8,7,10,11,9,13,14,15,24,25,32,26,28,31,27,29,30,33/E:(3,4,5)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s5;s1d4;s7;s2;s4d10;s3;d9;s8;;s12;;;;;;;s17;s18s19s20s22;d5s15;d6;s9d15;d12s13;d14s26;s6s14s21;s10s15;s13s22;s11s23;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s31;s32;/rC:-2.5972,.4959,0;-1.7305,-.003,0;2.6012,.5067,0;-3.467,-1.0055,0;.8679,.5078,0;-5.4075,1.7089,0;1.7358,0,0;-3.4655,-.0003,0;1.7371,-1.0057,0;-1.732,-1.0082,0;-2.6003,-1.5145,0;3.4735,.0022,0;2.6038,-1.5046,0;-4.33,.5023,0;0,-1.0057,0;4.3394,.5024,0;-4.3366,-4.2619,0;5.2016,-4.0049,0;3.8355,-4.3708,0;4.8357,-2.6388,0;-3.6823,2.163,0;3.4696,-3.0047,0;-3.4698,-3.7632,0;4.3356,-3.5048,0;;-5.9133,.8444,0;.8679,-1.5035,0;3.4748,-1.0035,0;-5.2439,.0953,0;-4.4286,1.4973,0;-.8653,-1.5069,0;2.6037,-2.5046,0;-2.603,-3.2645,0;-2.5965,.9959,0;-1.2975,.247,0;2.5999,1.0067,0;-3.9012,-1.2536,0;.8679,1.0078,0;-5.6087,2.1666,0;4.0893,.9354,0;4.5895,.0695,0;4.7723,.7525,0;-4.5859,-3.8285,0;-4.0872,-4.6953,0;-4.77,-4.5112,0;5.4516,-3.5719,0;4.9515,-4.4379,0;5.6346,-4.255,0;4.2685,-4.6208,0;3.4025,-4.1207,0;3.5855,-4.8038,0;4.4027,-2.3888,0;5.2687,-2.8889,0;5.0858,-2.2059,0;-3.3495,1.7898,0;-4.0151,2.5361,0;-3.3092,2.4958,0;3.2196,-3.4377,0;3.7197,-2.5717,0;-3.2205,-4.1966,0;-3.7191,-3.3298,0;-.8646,-2.0069,0;2.1706,-2.7545,0;

Duplicates DB15498

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15498.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15498.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15498.sdf

Formula	C₂₄H₃₀N₈O
MW	446.55
InChIKey	SGWLRDAOCLITOM-DHDJHLBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.875
PSA	102.67
MR	131.693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.2162
PM7_Total_Energy_ev	-5136.25293
PM7_Electronic_Energy_ev	-47787.11872
PM7_Dipole_Debye	6.41825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.987
PM7_LUMO_Energy_ev	-1.193
PM7_COSMO_Area_square_ang	474.01
PM7_COSMO_Volue_cubic_ang	555.73
PM7_Electron_Affinity_ev	1.193
PM7_Ionization_Energy_ev	7.987
PM7_Energy_Gap_ev	6.794
PM7_Global_Hardness_ev	3.397
PM7_Global_Softness_ev	0.2943773918163085
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-0.84925
PM7_Electrophilicity_ev	3.1009861642625847
OPENEYE_Name	~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine
SMILES	c1cc(c(cc1c2nncn2C)OCC)Nc3ncc4cc(nc(c4n3)NCC(C)(C)C)C
Canonical_SMILES	CCOc1cc(ccc1Nc1ncc2c(n1)c(NCC(C)(C)C)nc(c2)C)c1nncn1C
InChI	1/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)/f/h26,29H
InChI_3D	1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)
AuxInfo	1/1/N:17,16,18,19,20,21,23,1,2,3,4,5,22,6,12,8,7,10,11,9,13,14,15,24,25,32,26,28,31,27,29,30,33/E:(3,4,5)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s5;s1d4;s7;s2;s4d10;s3;d9;s8;;s12;;;;;;;s17;s18s19s20s22;d5s15;d6;s9d15;d12s13;d14s26;s6s14s21;s10s15;s13s22;s11s23;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s31;s32;/rC:-2.5972,.4959,0;-1.7305,-.003,0;2.6012,.5067,0;-3.467,-1.0055,0;.8679,.5078,0;-5.4075,1.7089,0;1.7358,0,0;-3.4655,-.0003,0;1.7371,-1.0057,0;-1.732,-1.0082,0;-2.6003,-1.5145,0;3.4735,.0022,0;2.6038,-1.5046,0;-4.33,.5023,0;0,-1.0057,0;4.3394,.5024,0;-4.3366,-4.2619,0;5.2016,-4.0049,0;3.8355,-4.3708,0;4.8357,-2.6388,0;-3.6823,2.163,0;3.4696,-3.0047,0;-3.4698,-3.7632,0;4.3356,-3.5048,0;;-5.9133,.8444,0;.8679,-1.5035,0;3.4748,-1.0035,0;-5.2439,.0953,0;-4.4286,1.4973,0;-.8653,-1.5069,0;2.6037,-2.5046,0;-2.603,-3.2645,0;-2.5965,.9959,0;-1.2975,.247,0;2.5999,1.0067,0;-3.9012,-1.2536,0;.8679,1.0078,0;-5.6087,2.1666,0;4.0893,.9354,0;4.5895,.0695,0;4.7723,.7525,0;-4.5859,-3.8285,0;-4.0872,-4.6953,0;-4.77,-4.5112,0;5.4516,-3.5719,0;4.9515,-4.4379,0;5.6346,-4.255,0;4.2685,-4.6208,0;3.4025,-4.1207,0;3.5855,-4.8038,0;4.4027,-2.3888,0;5.2687,-2.8889,0;5.0858,-2.2059,0;-3.3495,1.7898,0;-4.0151,2.5361,0;-3.3092,2.4958,0;3.2196,-3.4377,0;3.7197,-2.5717,0;-3.2205,-4.1966,0;-3.7191,-3.3298,0;-.8646,-2.0069,0;2.1706,-2.7545,0;
Duplicates	DB15498
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15498.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15498.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15498.sdf